Computational Toxicology Research Program

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Chemical Name: 9-Octadecenoic acid (9Z)-, reaction products with diethylenetriamine, cyclized, di-Et sulfate-quaternized
IUPAC Name:
CAS RN: 68511-92-2
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Nitriles, C14-18 and C16-18-unsatd.
IUPAC Name:
CAS RN: 68513-04-2
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:

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Chemical Name: Oils, orange-juice
IUPAC Name:
CAS RN: 68514-75-0
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:

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Chemical Name: Polyphenyls, biphenyl- and terphenyl-free
IUPAC Name:
CAS RN: 68514-80-7
Description: macromolecule
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:

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Chemical Name: Benzene, mono-C12-14-alkyl derivs., fractionation bottoms, heavy ends
IUPAC Name:
CAS RN: 68515-34-4
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
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Chemical Name: Alkenes, C9-11, C10-rich
IUPAC Name: (3E,7E)-deca-1,3,7-triene
CAS RN: 68526-56-7
Description: mixture or formulation
STRUCTURE Formula: C10H16
Molecular Weight: 136.234
SMILES: C=C/C=C/CC/C=C/CC
Note: mixture of alkenes, structure shown C-10-1,3,7-trien, stereochem

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Chemical Name: Alcohols, C6 and C8-iso-, distn. residues
IUPAC Name:
CAS RN: 68526-80-7
Description: mixture or formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:

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Chemical Name: Alcohols, C7-9-iso-, C8-rich
IUPAC Name: 6-methylheptan-1-ol
CAS RN: 68526-83-0
Description: mixture or formulation
STRUCTURE Formula: C8H18O
Molecular Weight: 130.2279
SMILES: OCCCCCC(C)C
Note: mixture of isoalkyl alcohols, structure shown 7-methyheptyl

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Chemical Name: Alkenes, C12-30 .alpha.-, bromo chloro
IUPAC Name: 9-bromo-14-chloroicos-1-ene
CAS RN: 68527-01-5
Description: mixture or formulation
STRUCTURE Formula: C20H38BrCl
Molecular Weight: 393.8727
SMILES: ClC(CCCCC(Br)CCCCCCC=C)CCCCCC
Note: mixture of bromo, chloro alpha alkenes, structure shown 9-bromo, 14-chloro C-20

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Chemical Name: Naphtha, petroleum, light steam-cracked arom.
IUPAC Name:
CAS RN: 68527-23-1
Description: mixture of formulation
STRUCTURE Formula:
Molecular Weight:
SMILES:
Note:

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